相关论文: Ab initio electron-defect interactions using Wanni…

This work primarily focuses on providing full implementation details for Worsey-Farin (WF) spline interpolation over tetrahedral elements. While this spline space is not new and the theory has been covered in other works, there is a lack of…

Novel reconstruction methods for electrical impedance tomography (EIT) often require voltage measurements on current-driven electrodes. Such measurements are notoriously difficult to obtain in practice as they tend to be affected by unknown…

This paper presents an extension of the recently introduced planewave density interpolation (PWDI) method to the electric field integral equation (EFIE) formulation of problems of scattering and radiation by perfect electric conducting…

We analyse a problem of anti-plane shear in a bi-material plane containing a semi-infinite crack situated on a soft imperfect interface. The plane also contains a small thin inclusion (for instance an ellipse with high eccentricity) whose…

We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…

Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…

The relations between matrix elements of different P- and T-odd weak interactions are derived. We demonstrate that similar relations hold for parity nonconserving (PNC) transition amplitudes and electron electric dipole moments (EDM) of…

All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…

We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This study represents, to our knowledge, the first application of the Wannier-function analysis to a disordered system. Our results…

Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…

We present a first-principles scheme for incorporating many-body interactions into the unified description of the quadratic optical response to light of noncentrosymmetric crystals. The proposed method is based on time-dependent…

We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…

We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…

We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained…

We consider the scattering of in-plane waves that interact with an edge of a structured {penetrable (inertial)} line defect contained in a triangular lattice, composed of periodically placed masses interconnected by massless elastic rods.…

In this work the Casimir{Polder interaction energy between a rubidium atom and a disordered graphene sheet is investigated beyond the Dirac cone approximation by means of accurate real-space calculations. As a model of defected graphene, we…

Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…

We discuss a method for constructing generalized Wannier functions that are maximally localized at the minima of a one-dimensional periodic potential with a double-well per unit cell. By following the approach of (Marzari M and Vanderbilt D…

We present an alternative formalism for calculating the maximally localized Wannier functions in crystalline solids, obtaining an expression which is extremely simple and general. In particular, our scheme is exactly invariant under…